#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:28:45 +0100 (vie 25 de mar de 2016) $
#$Revision: 179792 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/88/7008857.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7008857
loop_
_publ_author_name
'Berry, John F.'
'Cotton, F. Albert'
'Huang, Penglin'
'Murillo, Carlos A.'
'Wang, Xiaoping'
_publ_section_title
;
 A hardwon dirhodium paddlewheel with guanidinate type (hpp) bridging
 ligands
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              3713
_journal_paper_doi               10.1039/b513406d
_journal_year                    2005
_chemical_formula_moiety         'C28 H48 Br N12 Rh2'
_chemical_formula_sum            'C28 H48 Br N12 Rh2'
_chemical_formula_weight         838.51
_chemical_name_common            Rh2(hpp)4Br
_chemical_name_systematic
;
?
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.976(7)
_cell_length_b                   13.976(7)
_cell_length_c                   8.139(9)
_cell_measurement_reflns_used    2925
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.89
_cell_volume                     1590(2)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9001
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.336
_exptl_absorpt_correction_T_max  0.8726
_exptl_absorpt_correction_T_min  0.7208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.063
_refine_diff_density_min         -2.239
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0446P)²+6.0973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                857
_reflns_number_total             1042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513406d.txt
_cod_data_source_block           One
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               7008857
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z'
'y, x, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.7500 0.7500 0.44001(9) 0.0203(2) Uani 1 8 d S . .
Rh2 Rh 0.7500 0.7500 0.73860(9) 0.0206(2) Uani 1 8 d S . .
Br1 Br 0.7500 0.7500 0.09556(16) 0.0422(4) Uani 1 8 d S . .
N1 N 0.6226(5) 0.8184(5) 0.4563(7) 0.0291(14) Uani 0.50 1 d P . .
N2 N 0.6059(4) 0.764(2) 0.7240(7) 0.031(5) Uani 0.50 1 d P . .
N3 N 0.4727(5) 0.8318(6) 0.5881(8) 0.0376(17) Uani 0.50 1 d P . .
C1 C 0.5677(6) 0.8041(5) 0.5892(9) 0.0262(15) Uani 0.50 1 d P . .
C2 C 0.5818(6) 0.8787(6) 0.3268(9) 0.036(2) Uani 0.50 1 d P . .
H2A H 0.6228 0.8764 0.2292 0.044 Uiso 1 2 calc SR . .
H2B H 0.5788 0.9452 0.3647 0.044 Uiso 0.50 1 calc PR . .
C3 C 0.4823(7) 0.8442(8) 0.2834(10) 0.043(2) Uani 0.50 1 d P . .
H3A H 0.4850 0.7778 0.2445 0.052 Uiso 0.50 1 calc PR . .
H3B H 0.4554 0.8839 0.1956 0.052 Uiso 0.50 1 calc PR . .
C4 C 0.4201(7) 0.8507(7) 0.4361(9) 0.041(2) Uani 0.50 1 d P . .
H4A H 0.3920 0.9148 0.4421 0.049 Uiso 0.50 1 calc PR . .
H4B H 0.3676 0.8046 0.4266 0.049 Uiso 0.50 1 calc PR . .
C5 C 0.4137(7) 0.8330(8) 0.7359(9) 0.040(2) Uani 0.50 1 d P . .
H5A H 0.3622 0.7859 0.7242 0.048 Uiso 0.50 1 calc PR . .
H5B H 0.3842 0.8962 0.7475 0.048 Uiso 0.50 1 calc PR . .
C6 C 0.4698(7) 0.8110(8) 0.8872(10) 0.045(2) Uani 0.50 1 d P . .
H6A H 0.4264 0.7907 0.9751 0.054 Uiso 0.50 1 calc PR . .
H6B H 0.5035 0.8686 0.9242 0.054 Uiso 0.50 1 calc PR . .
C7 C 0.5408(6) 0.7332(11) 0.8530(9) 0.034(4) Uani 0.50 1 d P . .
H7A H 0.5770 0.7185 0.9530 0.041 Uiso 0.50 1 calc PR . .
H7B H 0.5072 0.6750 0.8184 0.041 Uiso 0.50 1 calc PR . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rh1 0.0219(3) 0.0219(3) 0.0172(4) 0.000 0.000 0.000
Rh2 0.0219(3) 0.0219(3) 0.0182(4) 0.000 0.000 0.000
Br1 0.0485(5) 0.0485(5) 0.0296(6) 0.000 0.000 0.000
N1 0.032(3) 0.031(3) 0.024(3) 0.006(3) 0.000(3) 0.001(3)
N2 0.024(3) 0.043(17) 0.026(2) 0.001(4) 0.002(2) 0.000(4)
N3 0.027(4) 0.059(5) 0.027(3) -0.001(3) 0.000(3) 0.015(3)
C1 0.027(4) 0.025(4) 0.027(3) -0.006(3) -0.002(3) 0.002(3)
C2 0.044(5) 0.035(5) 0.030(3) 0.005(3) -0.001(3) 0.008(4)
C3 0.045(5) 0.056(6) 0.030(4) 0.000(4) -0.004(4) 0.011(5)
C4 0.034(5) 0.055(6) 0.033(4) 0.002(4) -0.006(3) 0.010(4)
C5 0.031(5) 0.056(6) 0.033(4) 0.000(4) 0.006(3) 0.013(4)
C6 0.040(5) 0.063(6) 0.033(4) 0.004(4) 0.008(4) 0.015(5)
C7 0.033(4) 0.038(13) 0.030(3) 0.007(4) 0.003(3) 0.000(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rh1 N1 89.75(2) . 4_565 y
N1 Rh1 N1 89.75(2) . 3_655 y
N1 Rh1 N1 172.5(3) 4_565 3_655 y
N1 Rh1 N1 172.5(3) . 2_665 y
N1 Rh1 N1 89.75(2) 4_565 2_665 ?
N1 Rh1 N1 89.75(2) 3_655 2_665 ?
N1 Rh1 Rh2 86.24(17) . . ?
N1 Rh1 Rh2 86.24(17) 4_565 . ?
N1 Rh1 Rh2 86.24(17) 3_655 . ?
N1 Rh1 Rh2 86.24(17) 2_665 . ?
N1 Rh1 Br1 93.76(17) . . y
N1 Rh1 Br1 93.76(17) 4_565 . ?
N1 Rh1 Br1 93.76(17) 3_655 . ?
N1 Rh1 Br1 93.76(17) 2_665 . ?
Rh2 Rh1 Br1 180.0 . . y
N2 Rh2 N2 89.80(2) 4_565 . y
N2 Rh2 N2 89.80(2) 4_565 2_665 ?
N2 Rh2 N2 173.3(3) . 2_665 y
N2 Rh2 N2 89.80(2) . 3_655 y
N2 Rh2 N2 89.80(2) 2_665 3_655 ?
N2 Rh2 Rh1 86.63(16) 4_565 . ?
N2 Rh2 Rh1 86.64(16) . . ?
N2 Rh2 Rh1 86.63(16) 2_665 . ?
N2 Rh2 Rh1 86.63(16) 3_655 . ?
N2 Rh2 Br1 93.37(16) 4_565 1_556 ?
N2 Rh2 Br1 93.36(16) . 1_556 ?
N2 Rh2 Br1 93.36(16) 2_665 1_556 ?
N2 Rh2 Br1 93.36(16) 3_655 1_556 ?
Rh1 Rh2 Br1 180.0 . 1_556 ?
Rh1 Br1 Rh2 180.0 . 1_554 y
C1 N1 C2 116.3(7) . . ?
C1 N1 Rh1 119.1(5) . . ?
C2 N1 Rh1 124.5(5) . . ?
C1 N2 C7 117.6(7) . . ?
C1 N2 Rh2 118.9(7) . . ?
C7 N2 Rh2 123.4(9) . . ?
C1 N3 C5 122.7(7) . . ?
C1 N3 C4 122.6(7) . . ?
C5 N3 C4 114.3(7) . . ?
N1 C1 N2 119.5(7) . . ?
N1 C1 N3 120.2(7) . . ?
N2 C1 N3 120.3(7) . . ?
N1 C2 C3 110.0(7) . . ?
C2 C3 C4 108.4(7) . . ?
N3 C4 C3 113.1(7) . . ?
N3 C5 C6 112.4(7) . . ?
C5 C6 C7 110.1(7) . . ?
N2 C7 C6 109.5(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N1 2.025(7) . y
Rh1 N1 2.025(7) 4_565 ?
Rh1 N1 2.025(7) 3_655 ?
Rh1 N1 2.025(7) 2_665 ?
Rh1 Rh2 2.430(3) . y
Rh1 Br1 2.803(3) . y
Rh2 N2 2.026(7) 4_565 ?
Rh2 N2 2.026(7) . ?
Rh2 N2 2.026(7) 2_665 ?
Rh2 N2 2.026(7) 3_655 ?
Rh2 Br1 2.905(3) 1_556 ?
Br1 Rh2 2.905(3) 1_554 y
N1 C1 1.341(9) . ?
N1 C2 1.465(9) . ?
N2 C1 1.343(15) . ?
N2 C7 1.455(13) . ?
N3 C1 1.382(10) . ?
N3 C5 1.459(10) . ?
N3 C4 1.463(9) . ?
C2 C3 1.514(13) . ?
C3 C4 1.520(11) . ?
C5 C6 1.492(11) . ?
C6 C7 1.498(15) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Rh1 Rh2 N2 22.7(9) . . . . ?
